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Molecule
N-[3,5-Bis(Trifluoromethyl)Phenyl]Hydrazinecarbothioamide
CAS: 38901-31-4 · C9H7F6N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 38901-31-4
- Molecular Formula
- C9H7F6N3S
- Molecular Mass
- 303.23 g/mol
Identifiers
CAS Registry Number
38901-31-4
SMILES
NNC(S)=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI Key
NCYLHRNUKHCMDE-UHFFFAOYSA-N
InChI
InChI=1S/C9H7F6N3S/c10-8(11,12)4-1-5(9(13,14)15)3-6(2-4)17-7(19)18-16/h1-3H,16H2,(H2,17,18,19)
Names and Synonyms
- N-[3,5-Bis(Trifluoromethyl)Phenyl]Hydrazinecarbothioamide Synonym
- Hydrazinecarbothioamide, N-[3,5-bis(trifluoromethyl)phenyl]- Synonym
- N-[3,5-Bis(trifluoromethyl)phenyl]hydrazinecarbothioamide Synonym
- 4-(3,5-Ditrifluoromethylphenyl)-3-thiosemicarbazide Synonym
- 1-Amino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.23 g/mol | CAS Common Chemistry |
| 303.23099999999994 g/mol | RDKit | |
| 303.231 g/mol | RDKit | |
| 303.224 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=CC(=CC(=C1)C(F)(F)F)NC(=S)NN | CAS Common Chemistry |
| InChI | InChI=1S/C9H7F6N3S/c10-8(11,12)4-1-5(9(13,14)15)3-6(2-4)17-7(19)18-16/h1-3H,16H2,(H2,17,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=NCYLHRNUKHCMDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-158 °C @ Solvent: Methanol, Water | CAS Common Chemistry |
| Name | N-[3,5-Bis(trifluoromethyl)phenyl]hydrazinecarbothioamide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.41 Ų | RDKit |
| LogP | 3.104800000000001 | RDKit |
| 3.1048 | RDKit | |
| 3.4 | chempirical lib | |
| Molar Refractivity | 59.85009999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 303.026487544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 303.23 g/mol. Edit any field — others recompute live.
